CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4994_p7 (2100)

Formula C₁₆H₂₀N₃O₃

MW 302.35

InChIKey FWVHWDSCPKXMDB-SBXXDHOWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 1.0116

PSA 88.8

MR 87.8412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.63337

PM7_Total_Energy_ev -3673.2748

PM7_Electronic_Energy_ev -27237.54169

PM7_Dipole_Debye 19.17947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.358

PM7_LUMO_Energy_ev -3.917

PM7_COSMO_Area_square_ang 317.76

PM7_COSMO_Volue_cubic_ang 361.63

PM7_Electron_Affinity_ev 3.917

PM7_Ionization_Energy_ev 11.358

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -7.6375

PM7_Electronigativity_ev 7.6375

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 7.839189121085876

OPENEYE_Name 3-[3-[(2~{S},3~{R})-3-hydroxypiperidin-1-ium-2-yl]-2-oxo-propyl]quinazolin-4-one

SMILES c1ccc2c(c1)c(=O)n(cn2)CC(=O)CC3C(CCC[NH2+]3)O

Canonical_SMILES O=C(C[C@@H]1[NH2+]CCC[C@H]1O)Cn1cnc2c(c1=O)cccc2

InChI 1/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/p+1/fC16H20N3O3/h17H/q+1

InChI_3D 1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/p+1/t14-,15+/m0/s1

AuxInfo 1/1/N:1,2,10,3,4,11,12,15,16,7,9,5,6,14,13,8,18,17,19,21,22,20/F:m/rA:42cCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;;s10;s10;s11;s13;s9s14;s9;s6d7;s12s14;s7s8s16;d8;d9;s13;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s18;s22;s18;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2068,-.9978,0;3.926,-5.2908,0;4.9119,-5.4578,0;3.5785,-4.3475,0;5.554,-4.6911,0;5.2066,-3.7478,0;5.2067,-1.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;7.067,-3.8117,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.9288,-5.7908,0;3.434,-5.38,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.147,-4.6,0;3.2541,-3.967,0;5.8761,-5.0735,0;5.6988,-3.6601,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;3.7826,-3.3238,0;7.5008,-4.0604,0;4.3872,-3.1011,0;

Duplicates ChEBI4994_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4994_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4994_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4994_p7.sdf

Formula	C₁₆H₂₀N₃O₃
MW	302.35
InChIKey	FWVHWDSCPKXMDB-SBXXDHOWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	1.0116
PSA	88.8
MR	87.8412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.63337
PM7_Total_Energy_ev	-3673.2748
PM7_Electronic_Energy_ev	-27237.54169
PM7_Dipole_Debye	19.17947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.358
PM7_LUMO_Energy_ev	-3.917
PM7_COSMO_Area_square_ang	317.76
PM7_COSMO_Volue_cubic_ang	361.63
PM7_Electron_Affinity_ev	3.917
PM7_Ionization_Energy_ev	11.358
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-7.6375
PM7_Electronigativity_ev	7.6375
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	7.839189121085876
OPENEYE_Name	3-[3-[(2~{S},3~{R})-3-hydroxypiperidin-1-ium-2-yl]-2-oxo-propyl]quinazolin-4-one
SMILES	c1ccc2c(c1)c(=O)n(cn2)CC(=O)CC3C(CCC[NH2+]3)O
Canonical_SMILES	O=C(C[C@@H]1[NH2+]CCC[C@H]1O)Cn1cnc2c(c1=O)cccc2
InChI	1/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/p+1/fC16H20N3O3/h17H/q+1
InChI_3D	1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/p+1/t14-,15+/m0/s1
AuxInfo	1/1/N:1,2,10,3,4,11,12,15,16,7,9,5,6,14,13,8,18,17,19,21,22,20/F:m/rA:42cCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;;s10;s10;s11;s13;s9s14;s9;s6d7;s12s14;s7s8s16;d8;d9;s13;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s18;s22;s18;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2068,-.9978,0;3.926,-5.2908,0;4.9119,-5.4578,0;3.5785,-4.3475,0;5.554,-4.6911,0;5.2066,-3.7478,0;5.2067,-1.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;7.067,-3.8117,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.9288,-5.7908,0;3.434,-5.38,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.147,-4.6,0;3.2541,-3.967,0;5.8761,-5.0735,0;5.6988,-3.6601,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;3.7826,-3.3238,0;7.5008,-4.0604,0;4.3872,-3.1011,0;
Duplicates	ChEBI4994_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4994_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4994_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4994_p7.sdf